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ACROSORGANICS-ZINC00164493

 MMsINC code: MMs00006173
Type: Neutral
Formula: C8H11NO2
SMILES:   O(C)c1cc(N)cc(OC)c1
InChI:   InChI=1/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.181 g/mol  logS: -1.20652  SlogP: 1.286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219204  Sterimol/B1: 2.37461  Sterimol/B2: 2.37556  Sterimol/B3: 3.35567
  Sterimol/B4: 5.32539  Sterimol/L: 11.8516 
 
 Surface and Volume Properties
  Accessible surface: 352.677  Positive charged surface: 277.301  Negative charged surface: 75.376  Volume: 154.125
  Hydrophobic surface: 270.724  Hydrophilic surface: 81.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.